(1R,7S)-3-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 649038
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(C)C
• InChI: InChI=1S/C19H22N2O4/c1-20(2)17(22)15-14-7-8-19(25-14)11-21(18(23)16(15)19)10-12-5-4-6-13(9-12)24-3/h4-9,14-16H,10-11H2,1-3H3/t14-,15?,16?,19-/m0/s1
• InChIKey: VATVNCDIMHIKCB-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(3-methoxybenzyl)-N,N-dimethyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.360441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36274034
• LogD (pH = 7.4): 0.36274037
• Log P: 0.36274037
• 摩尔折射率: 92.6429 cm^3
• 极化性: 35.648067 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.68
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4